1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(dimethylamino)-2-ethylbutan-1-one

C14H24BrN3O — CID 114641189

IUPAC1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(dimethylamino)-2-ethylbutan-1-one
SMILESCCC(CC)(C(=O)c1c(Br)cnn1C(C)C)N(C)C
InChIInChI=1S/C14H24BrN3O/c1-7-14(8-2,17(5)6)13(19)12-11(15)9-16-18(12)10(3)4/h9-10H,7-8H2,1-6H3
InChIKeyXXRPRWMJNHXHEY-UHFFFAOYSA-N
MW330.27 g/mol
LogP3.53
Rot. Bonds6

About 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(dimethylamino)-2-ethylbutan-1-one

1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(dimethylamino)-2-ethylbutan-1-one (PubChem CID 114641189) has the molecular formula C14H24BrN3O and a molecular weight of 330.27 g/mol. Its IUPAC name is 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(dimethylamino)-2-ethylbutan-1-one.

Molecular Properties

Compound Name1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(dimethylamino)-2-ethylbutan-1-one
PubChem CID114641189
Molecular FormulaC14H24BrN3O
Molecular Weight330.27 g/mol
Exact Mass329.11
IUPAC Name1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(dimethylamino)-2-ethylbutan-1-one
SMILESCCC(CC)(C(=O)c1c(Br)cnn1C(C)C)N(C)C
InChIInChI=1S/C14H24BrN3O/c1-7-14(8-2,17(5)6)13(19)12-11(15)9-16-18(12)10(3)4/h9-10H,7-8H2,1-6H3
InChIKeyXXRPRWMJNHXHEY-UHFFFAOYSA-N
XLogP3.53
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-ethylbutan-1-one
CID 114670308
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-chloro-2,2-difluoroethanone
CID 114642269
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2,2-difluoropropan-1-one
CID 130648385
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3,5-dibromophenyl)methanone
CID 107977405
3-amino-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)butan-1-one
CID 114668506
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(propylamino)ethanone
CID 114668866
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-ethylphenyl)methanone
CID 114639043
2-(aminomethyl)-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)butan-1-one
CID 114669454
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methylbut-2-en-1-one
CID 103455630
(4-bromo-1-propan-2-ylpyrazol-5-yl)-cyclopropylmethanone
CID 114639277
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-methyl-3-(methylamino)propan-1-one
CID 114670019
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-ethoxypentan-1-one
CID 114642528

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(dimethylamino)-2-ethylbutan-1-one?
The IUPAC name of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(dimethylamino)-2-ethylbutan-1-one (CID 114641189) is 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(dimethylamino)-2-ethylbutan-1-one.
What is the SMILES notation for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(dimethylamino)-2-ethylbutan-1-one?
The canonical SMILES for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(dimethylamino)-2-ethylbutan-1-one is CCC(CC)(C(=O)c1c(Br)cnn1C(C)C)N(C)C.
What is the InChIKey of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(dimethylamino)-2-ethylbutan-1-one?
The InChIKey is XXRPRWMJNHXHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrN3O/c1-7-14(8-2,17(5)6)13(19)12-11(15)9-16-18(12)10(3)4/h9-10H,7-8H2,1-6H3.
What are the key properties of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(dimethylamino)-2-ethylbutan-1-one?
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(dimethylamino)-2-ethylbutan-1-one has a molecular weight of 330.27 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(dimethylamino)-2-ethylbutan-1-one is sourced from PubChem (CID 114641189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).